1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one

C17H27NO — CID 118029147

IUPAC1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CC2C3CC(C4CCCC43)C21
InChIInChI=1S/C17H27NO/c1-4-17(2,3)16(19)18-9-14-12-8-13(15(14)18)11-7-5-6-10(11)12/h10-15H,4-9H2,1-3H3
InChIKeyLGBVLHINURGGMU-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.32
Rot. Bonds2

About 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one

1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one (PubChem CID 118029147) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one
PubChem CID118029147
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CC2C3CC(C4CCCC43)C21
InChIInChI=1S/C17H27NO/c1-4-17(2,3)16(19)18-9-14-12-8-13(15(14)18)11-7-5-6-10(11)12/h10-15H,4-9H2,1-3H3
InChIKeyLGBVLHINURGGMU-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one with MolForge

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Related Compounds

(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl) 2,2-dimethylbutanoate
CID 118516028
1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one
CID 59945538
1-[2-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 63755069
1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid
CID 64559553
2,2-dimethyl-1-[2-(2-oxopropyl)pyrrolidin-1-yl]butan-1-one
CID 79540481
1-(2,2-dimethylbutanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421662
1-(2,2-dimethylbutanoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069694
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
1-(3-hydroxypiperidin-1-yl)-2,2-dimethylbutan-1-one
CID 62677876
1-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylbutan-1-one
CID 94547731
1-(3-amino-2-methylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one
CID 130557857

Frequently Asked Questions

What is the IUPAC name of 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one (CID 118029147) is 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CC2C3CC(C4CCCC43)C21.
What is the InChIKey of 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one?
The InChIKey is LGBVLHINURGGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-17(2,3)16(19)18-9-14-12-8-13(15(14)18)11-7-5-6-10(11)12/h10-15H,4-9H2,1-3H3.
What are the key properties of 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one?
1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 118029147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).